2025-09-13_00000023
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ligand
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7IJJ
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990919037;
X-ray diffraction 0.98Å
Protein #1
169 residues (100% resolved)
Raw Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Canonical Sequence ...
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
Non polymer #2
A1CKH
InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m1/s1
InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m1/s1
SMILES: c1cc(cc(c1)O)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
c1cc(cc(c1)O)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Non polymer #3
A1CKI
InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m0/s1
InChI=1S/C16H14N4O4/c21-10-3-1-2-9(6-10)12(7-13(22)23)20-16(24)14-11-4-5-17-15(11)19-8-18-14/h1-6,8,12,21H,7H2,(H,20,24)(H,22,23)(H,17,18,19)/t12-/m0/s1
SMILES: c1cc(cc(c1)O)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
c1cc(cc(c1)O)[C@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Non polymer #4
DMS
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
SMILES: CS(=O)C
CS(=O)C
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
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